2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

C24H19ClF2N4O4S — CID 53261662

IUPAC2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)c(C(N)=O)c4)cc23)c1F
InChIInChI=1S/C24H19ClF2N4O4S/c1-2-7-36(34,35)31-19-6-5-18(26)20(21(19)27)22(32)16-11-30-24-14(16)9-13(10-29-24)12-3-4-17(25)15(8-12)23(28)33/h3-6,8-11,31H,2,7H2,1H3,(H2,28,33)(H,29,30)
InChIKeyRDCILOBFFUKDJX-UHFFFAOYSA-N
MW532.96 g/mol
LogP4.64
Rot. Bonds8

About 2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide

2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 53261662) has the molecular formula C24H19ClF2N4O4S and a molecular weight of 532.96 g/mol. Its IUPAC name is 2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID53261662
Molecular FormulaC24H19ClF2N4O4S
Molecular Weight532.96 g/mol
Exact Mass532.08
IUPAC Name2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)c(C(N)=O)c4)cc23)c1F
InChIInChI=1S/C24H19ClF2N4O4S/c1-2-7-36(34,35)31-19-6-5-18(26)20(21(19)27)22(32)16-11-30-24-14(16)9-13(10-29-24)12-3-4-17(25)15(8-12)23(28)33/h3-6,8-11,31H,2,7H2,1H3,(H2,28,33)(H,29,30)
InChIKeyRDCILOBFFUKDJX-UHFFFAOYSA-N
XLogP4.64
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.96
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of 2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 53261662) is 2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for 2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)c(C(N)=O)c4)cc23)c1F.
What is the InChIKey of 2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is RDCILOBFFUKDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N4O4S/c1-2-7-36(34,35)31-19-6-5-18(26)20(21(19)27)22(32)16-11-30-24-14(16)9-13(10-29-24)12-3-4-17(25)15(8-12)23(28)33/h3-6,8-11,31H,2,7H2,1H3,(H2,28,33)(H,29,30).
What are the key properties of 2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide?
2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 532.96 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 53261662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).